Information card for entry 7151759

Structure parameters

• Formula: C12 H11 N O5
• Calculated formula: C12 H13 N O5
• SMILES: O1C(=O)[C@@H]([C@@H](c2c1c(OC)ccc2)CN(=O)=O)C
• Title of publication: A general approach to high-yielding asymmetric synthesis of chiral 3-alkyl-4-nitromethylchromans via cascade Barbas-Michael and acetalization reactions.
• Authors of publication: Ramachary, Dhevalapally B.; Prasad, M. Shiva; Madhavachary, R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2715 - 2721
• a: 5.6366 ± 0.0002 Å
• b: 12.6433 ± 0.0007 Å
• c: 16.9777 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1209.92 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2279
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No